3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.1551 0.8137 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 -2.5903 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 0.0686 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 2.5961 0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6983 -2.1076 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -2.9872 -0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4374 1.2298 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -0.6964 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 0.5785 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 -0.2655 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -1.5426 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -1.8447 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 -0.8761 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 0.1269 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 1.6843 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 0.2314 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 1.5092 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 0.4611 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1485 0.1641 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 0.8317 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.5348 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 0.8685 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 -3.1386 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 -0.1521 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6446 3.2562 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1061 1.2464 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 2.6802 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 0.4374 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -0.0825 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 1.0906 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 0.5445 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -2.7946 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -3.5343 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -2.4231 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5511 -3.9749 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 -1.0660 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0000 -0.2677 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7525 0.7028 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 2.5743 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 3.6463 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 4.0943 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1399 1.5555 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1468 0.2474 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6684 1.9871 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3
4.3 InChlKey
ADNCDMHZHONBRR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 假连翘 |
Creeping Skyflower |
Duranta repens |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
| 紫杉 |
Japanese Yew |
Taxus cuspidata |
7. 相关靶点
8. 相关疾病
